REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2quo_1_A DATA FIRST_RESID 197 DATA SEQUENCE KEILDLAAAT ERLNLTDALN SNPAGNLYDW RSSNSYPWTQ KLNLHLTITA DATA SEQUENCE TGQKYRILAS KIVDFNIYSN NFNNLVKLEQ SLGDGVKDHY VDISLDAGQY DATA SEQUENCE VLVMKANSSY SGNYPYSILF QKF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 197 K HA 0.000 nan 4.320 nan 0.000 0.191 197 K C 0.000 176.600 176.600 -0.000 0.000 0.988 197 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 197 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 198 E N -0.247 119.953 120.200 -0.001 0.000 2.267 198 E HA 0.038 4.044 4.350 -0.573 0.000 0.197 198 E C 0.933 177.538 176.600 0.007 0.000 0.998 198 E CA 1.673 58.074 56.400 0.003 0.000 0.830 198 E CB 0.099 29.799 29.700 0.000 0.000 0.751 198 E HN 0.621 nan 8.360 nan 0.000 0.491 199 I N -1.845 118.729 120.570 0.007 0.000 5.221 199 I HA -0.106 3.720 4.170 -0.573 0.000 0.332 199 I C 1.241 177.363 176.117 0.008 0.000 1.170 199 I CA 0.122 61.426 61.300 0.007 0.000 1.501 199 I CB 0.361 38.362 38.000 0.001 0.000 1.706 199 I HN -0.020 nan 8.210 nan 0.000 0.564 200 L N 0.678 121.905 121.223 0.006 0.000 2.492 200 L HA 0.024 4.020 4.340 -0.573 0.000 0.223 200 L C 0.394 177.269 176.870 0.007 0.000 1.132 200 L CA 0.639 55.483 54.840 0.006 0.000 0.850 200 L CB -0.107 41.954 42.059 0.004 0.000 0.966 200 L HN 0.137 nan 8.230 nan 0.000 0.454 201 D N 0.503 120.908 120.400 0.009 0.000 2.441 201 D HA 0.122 4.418 4.640 -0.573 0.000 0.221 201 D C 1.052 177.362 176.300 0.017 0.000 1.156 201 D CA -0.027 53.979 54.000 0.010 0.000 0.896 201 D CB 0.728 41.532 40.800 0.007 0.000 1.028 201 D HN 0.058 nan 8.370 nan 0.000 0.509 202 L N 2.389 123.622 121.223 0.017 0.000 2.456 202 L HA -0.013 3.983 4.340 -0.573 0.000 0.224 202 L C 2.088 178.976 176.870 0.031 0.000 1.148 202 L CA 0.619 55.474 54.840 0.026 0.000 0.825 202 L CB -0.207 41.865 42.059 0.022 0.000 0.937 202 L HN 0.385 nan 8.230 nan 0.000 0.450 203 A N 0.147 122.979 122.820 0.021 0.000 2.169 203 A HA 0.330 4.306 4.320 -0.573 0.000 0.212 203 A C 1.268 178.867 177.584 0.025 0.000 1.153 203 A CA 0.533 52.580 52.037 0.018 0.000 0.756 203 A CB -0.225 18.776 19.000 0.002 0.000 0.813 203 A HN 0.266 nan 8.150 nan 0.000 0.471 204 A N 0.092 122.930 122.820 0.030 0.000 2.301 204 A HA 0.692 4.668 4.320 -0.573 0.000 0.298 204 A C 0.117 177.736 177.584 0.058 0.000 1.185 204 A CA 0.251 52.309 52.037 0.035 0.000 0.830 204 A CB 0.283 19.299 19.000 0.028 0.000 1.112 204 A HN 1.188 nan 8.150 nan 0.000 0.508 205 A N 2.335 125.192 122.820 0.061 0.000 2.371 205 A HA 0.855 4.831 4.320 -0.573 0.000 0.311 205 A C -0.036 177.596 177.584 0.080 0.000 1.068 205 A CA 0.010 52.105 52.037 0.097 0.000 0.744 205 A CB 1.206 20.282 19.000 0.127 0.000 1.239 205 A HN 1.635 nan 8.150 nan 0.000 0.435 206 T N -0.370 114.250 114.554 0.110 0.000 2.906 206 T HA 0.833 4.839 4.350 -0.573 0.000 0.295 206 T C -0.677 174.114 174.700 0.151 0.000 1.061 206 T CA -0.620 61.547 62.100 0.112 0.000 1.000 206 T CB 1.824 70.696 68.868 0.006 0.000 1.103 206 T HN 0.653 nan 8.240 nan 0.000 0.486 207 E N 0.369 120.678 120.200 0.182 0.000 2.433 207 E HA 0.602 4.608 4.350 -0.573 0.000 0.273 207 E C -0.911 175.775 176.600 0.144 0.000 0.950 207 E CA -1.200 55.327 56.400 0.211 0.000 0.796 207 E CB 2.501 32.440 29.700 0.398 0.000 1.330 207 E HN 0.554 nan 8.360 nan 0.000 0.455 208 R N 0.556 121.132 120.500 0.127 0.000 2.744 208 R HA 0.665 4.661 4.340 -0.573 0.000 0.279 208 R C -1.495 174.824 176.300 0.031 0.000 0.977 208 R CA -0.971 55.162 56.100 0.055 0.000 0.906 208 R CB 1.798 32.112 30.300 0.023 0.000 1.197 208 R HN 0.264 nan 8.270 nan 0.000 0.463 209 L N 1.635 122.811 121.223 -0.078 0.000 2.493 209 L HA 0.373 4.369 4.340 -0.573 0.000 0.265 209 L C -1.405 175.359 176.870 -0.176 0.000 0.954 209 L CA -0.503 54.254 54.840 -0.138 0.000 0.844 209 L CB 2.198 44.061 42.059 -0.327 0.000 1.302 209 L HN 0.534 nan 8.230 nan 0.000 0.405 210 N N 4.287 122.894 118.700 -0.154 0.000 2.439 210 N HA 0.061 4.457 4.740 -0.573 0.000 0.243 210 N C 0.725 176.079 175.510 -0.259 0.000 1.088 210 N CA -0.183 52.766 53.050 -0.169 0.000 0.940 210 N CB 0.869 39.287 38.487 -0.114 0.000 1.180 210 N HN 0.838 nan 8.380 nan 0.000 0.505 211 L N 4.208 125.233 121.223 -0.329 0.000 2.093 211 L HA -0.061 3.935 4.340 -0.573 0.000 0.208 211 L C 1.848 178.543 176.870 -0.292 0.000 1.085 211 L CA 1.850 56.418 54.840 -0.453 0.000 0.755 211 L CB -0.820 40.863 42.059 -0.626 0.000 0.904 211 L HN 0.486 nan 8.230 nan 0.000 0.435 212 T N -0.405 114.041 114.554 -0.180 0.000 2.708 212 T HA -0.168 3.838 4.350 -0.573 0.000 0.266 212 T C 1.471 176.110 174.700 -0.102 0.000 1.037 212 T CA 1.622 63.671 62.100 -0.084 0.000 1.146 212 T CB -0.368 68.477 68.868 -0.039 0.000 0.865 212 T HN 0.378 nan 8.240 nan 0.000 0.435 213 D N 1.296 121.619 120.400 -0.129 0.000 2.117 213 D HA -0.010 4.286 4.640 -0.573 0.000 0.197 213 D C 2.363 178.551 176.300 -0.186 0.000 0.987 213 D CA 1.235 55.161 54.000 -0.124 0.000 0.829 213 D CB -0.563 40.169 40.800 -0.112 0.000 0.961 213 D HN 0.402 nan 8.370 nan 0.000 0.460 214 A N 0.709 123.334 122.820 -0.324 0.000 1.858 214 A HA -0.140 3.837 4.320 -0.573 0.000 0.216 214 A C 2.399 179.781 177.584 -0.337 0.000 1.190 214 A CA 1.081 52.755 52.037 -0.604 0.000 0.617 214 A CB -0.884 17.465 19.000 -1.085 0.000 0.827 214 A HN 0.212 nan 8.150 nan 0.000 0.443 215 L N -0.361 120.756 121.223 -0.177 0.000 2.093 215 L HA -0.170 3.826 4.340 -0.573 0.000 0.208 215 L C 1.995 178.870 176.870 0.008 0.000 1.085 215 L CA 1.095 55.933 54.840 -0.004 0.000 0.755 215 L CB -0.585 41.503 42.059 0.049 0.000 0.904 215 L HN 0.328 nan 8.230 nan 0.000 0.435 216 N N -0.394 118.292 118.700 -0.024 0.000 2.453 216 N HA -0.122 4.274 4.740 -0.573 0.000 0.183 216 N C 1.917 177.426 175.510 -0.001 0.000 1.041 216 N CA 1.297 54.342 53.050 -0.009 0.000 0.900 216 N CB -0.167 38.308 38.487 -0.019 0.000 0.961 216 N HN 0.341 nan 8.380 nan 0.000 0.443 217 S N -0.838 114.858 115.700 -0.006 0.000 2.607 217 S HA 0.051 4.177 4.470 -0.573 0.000 0.224 217 S C 0.619 175.255 174.600 0.060 0.000 0.969 217 S CA -0.053 58.161 58.200 0.023 0.000 0.927 217 S CB -0.084 63.129 63.200 0.022 0.000 0.772 217 S HN 0.086 nan 8.310 nan 0.000 0.533 218 N N 1.822 120.561 118.700 0.066 0.000 2.844 218 N HA 0.361 4.757 4.740 -0.573 0.000 0.268 218 N C -2.122 173.416 175.510 0.045 0.000 1.574 218 N CA -2.248 50.845 53.050 0.071 0.000 0.838 218 N CB 1.370 39.925 38.487 0.113 0.000 1.177 218 N HN 0.055 nan 8.380 nan 0.000 0.495 219 P HA -0.061 nan 4.420 nan 0.000 0.218 219 P C 0.906 178.216 177.300 0.016 0.000 1.149 219 P CA 0.798 63.910 63.100 0.020 0.000 0.817 219 P CB 0.369 32.077 31.700 0.015 0.000 0.785 220 A N -0.208 122.622 122.820 0.016 0.000 2.016 220 A HA 0.174 4.150 4.320 -0.573 0.000 0.217 220 A C 2.356 179.944 177.584 0.006 0.000 1.162 220 A CA 1.627 53.670 52.037 0.010 0.000 0.662 220 A CB -1.241 17.765 19.000 0.009 0.000 0.812 220 A HN 0.337 nan 8.150 nan 0.000 0.450 221 G N -1.792 107.016 108.800 0.014 0.000 2.848 221 G HA2 0.157 3.773 3.960 -0.573 0.000 0.213 221 G HA3 0.157 3.773 3.960 -0.573 0.000 0.213 221 G C 0.309 175.214 174.900 0.009 0.000 1.101 221 G CA 0.367 45.472 45.100 0.008 0.000 0.778 221 G HN 0.330 nan 8.290 nan 0.000 0.536 222 N N -0.715 118.001 118.700 0.026 0.000 2.727 222 N HA -0.158 4.238 4.740 -0.573 0.000 0.249 222 N C -0.448 175.098 175.510 0.061 0.000 1.048 222 N CA 1.047 54.118 53.050 0.034 0.000 0.714 222 N CB -1.149 37.339 38.487 0.001 0.000 0.959 222 N HN 0.551 nan 8.380 nan 0.000 0.544 223 L N -0.371 120.911 121.223 0.098 0.000 2.434 223 L HA 0.678 4.674 4.340 -0.573 0.000 0.260 223 L C -1.646 175.370 176.870 0.243 0.000 0.983 223 L CA -0.997 53.923 54.840 0.134 0.000 0.820 223 L CB 2.099 44.192 42.059 0.056 0.000 1.361 223 L HN 0.051 nan 8.230 nan 0.000 0.410 224 Y N 2.733 123.120 120.300 0.146 0.000 2.330 224 Y HA 0.341 4.578 4.550 -0.521 0.000 0.324 224 Y C -1.395 174.658 175.900 0.257 0.000 1.093 224 Y CA -0.849 57.357 58.100 0.177 0.000 1.103 224 Y CB 1.471 40.032 38.460 0.168 0.000 1.183 224 Y HN 0.635 nan 8.280 nan 0.000 0.433 225 D N 5.590 125.837 120.400 -0.255 0.000 2.411 225 D HA 0.098 4.394 4.640 -0.573 0.000 0.225 225 D C -1.155 174.989 176.300 -0.259 0.000 1.156 225 D CA 0.088 53.997 54.000 -0.151 0.000 0.874 225 D CB 0.218 40.932 40.800 -0.144 0.000 1.034 225 D HN 0.523 nan 8.370 nan 0.000 0.502 226 W N 5.631 126.905 121.300 -0.044 0.000 2.322 226 W HA 0.341 4.731 4.660 -0.450 0.000 0.307 226 W C -0.369 176.194 176.519 0.072 0.000 1.220 226 W CA -0.956 56.465 57.345 0.127 0.000 1.210 226 W CB 0.564 30.320 29.460 0.493 0.000 1.223 226 W HN 0.240 nan 8.180 nan 0.000 0.511 227 R N 5.129 125.177 120.500 -0.752 0.000 2.494 227 R HA 0.389 4.385 4.340 -0.573 0.000 0.305 227 R C -0.028 175.480 176.300 -1.320 0.000 0.959 227 R CA -0.550 55.033 56.100 -0.862 0.000 0.864 227 R CB 1.272 31.306 30.300 -0.444 0.000 1.159 227 R HN 0.654 nan 8.270 nan 0.000 0.446 228 S N 2.314 117.260 115.700 -1.256 0.000 2.558 228 S HA -0.017 4.109 4.470 -0.573 0.000 0.288 228 S C 0.809 175.262 174.600 -0.245 0.000 1.318 228 S CA -0.363 57.460 58.200 -0.627 0.000 1.056 228 S CB 1.518 64.755 63.200 0.062 0.000 0.853 228 S HN 0.671 nan 8.310 nan 0.000 0.505 229 S N 2.568 118.250 115.700 -0.030 0.000 2.383 229 S HA -0.020 4.106 4.470 -0.573 0.000 0.227 229 S C 0.848 175.416 174.600 -0.053 0.000 1.026 229 S CA 0.651 58.839 58.200 -0.020 0.000 0.981 229 S CB -0.456 62.782 63.200 0.064 0.000 0.818 229 S HN 0.764 nan 8.310 nan 0.000 0.472 230 N N 0.888 119.569 118.700 -0.033 0.000 2.485 230 N HA 0.411 4.807 4.740 -0.573 0.000 0.280 230 N C -0.881 174.396 175.510 -0.389 0.000 1.205 230 N CA -0.130 52.776 53.050 -0.241 0.000 0.959 230 N CB 1.341 39.608 38.487 -0.366 0.000 1.206 230 N HN -0.002 nan 8.380 nan 0.000 0.545 231 S N 0.156 115.564 115.700 -0.486 0.000 2.549 231 S HA 0.596 4.722 4.470 -0.573 0.000 0.297 231 S C -1.111 173.178 174.600 -0.518 0.000 1.115 231 S CA -0.506 57.474 58.200 -0.367 0.000 1.059 231 S CB 0.591 63.678 63.200 -0.188 0.000 1.046 231 S HN 0.349 nan 8.310 nan 0.000 0.506 232 Y N 1.571 121.914 120.300 0.071 0.000 2.499 232 Y HA 0.482 4.686 4.550 -0.576 0.000 0.347 232 Y C -2.329 173.687 175.900 0.193 0.000 0.987 232 Y CA -2.364 55.810 58.100 0.124 0.000 1.044 232 Y CB 1.406 39.967 38.460 0.168 0.000 1.245 232 Y HN 0.418 nan 8.280 nan 0.000 0.461 233 P HA -0.054 nan 4.420 nan 0.000 0.274 233 P C 0.616 177.936 177.300 0.034 0.000 1.246 233 P CA -0.243 62.959 63.100 0.170 0.000 0.795 233 P CB 0.889 32.628 31.700 0.065 0.000 1.006 234 W N 1.966 122.943 121.300 -0.539 0.000 2.468 234 W HA -0.094 4.221 4.660 -0.575 0.000 0.262 234 W C 0.533 176.968 176.519 -0.142 0.000 1.241 234 W CA 1.706 58.698 57.345 -0.589 0.000 1.232 234 W CB -2.215 26.620 29.460 -1.042 0.000 1.124 234 W HN 0.302 nan 8.180 nan 0.000 0.597 235 T N -1.190 112.889 114.554 -0.792 0.000 3.100 235 T HA 0.008 4.014 4.350 -0.573 0.000 0.253 235 T C 0.658 175.187 174.700 -0.285 0.000 1.118 235 T CA 0.322 61.948 62.100 -0.791 0.000 1.058 235 T CB -0.143 68.293 68.868 -0.719 0.000 0.953 235 T HN 0.049 nan 8.240 nan 0.000 0.515 236 Q N 1.926 121.682 119.800 -0.073 0.000 2.372 236 Q HA 0.407 4.403 4.340 -0.573 0.000 0.259 236 Q C -0.837 175.251 176.000 0.146 0.000 0.993 236 Q CA -0.479 55.361 55.803 0.062 0.000 0.854 236 Q CB 0.865 29.711 28.738 0.181 0.000 1.231 236 Q HN 0.336 nan 8.270 nan 0.000 0.462 237 K N 2.257 122.694 120.400 0.062 0.000 2.258 237 K HA 0.337 4.313 4.320 -0.573 0.000 0.264 237 K C -0.720 175.822 176.600 -0.096 0.000 1.007 237 K CA -0.526 55.771 56.287 0.016 0.000 0.941 237 K CB 0.577 33.074 32.500 -0.005 0.000 0.966 237 K HN 0.469 nan 8.250 nan 0.000 0.480 238 L N 1.964 123.025 121.223 -0.269 0.000 2.362 238 L HA 0.359 4.355 4.340 -0.573 0.000 0.275 238 L C -1.446 175.332 176.870 -0.153 0.000 0.998 238 L CA -0.495 54.174 54.840 -0.286 0.000 0.820 238 L CB 1.613 43.405 42.059 -0.446 0.000 1.270 238 L HN 0.457 nan 8.230 nan 0.000 0.415 239 N N 4.452 123.130 118.700 -0.037 0.000 2.485 239 N HA 0.378 4.774 4.740 -0.573 0.000 0.243 239 N C -1.097 174.461 175.510 0.080 0.000 0.987 239 N CA -0.243 52.818 53.050 0.019 0.000 0.940 239 N CB 1.105 39.640 38.487 0.079 0.000 1.122 239 N HN 0.479 nan 8.380 nan 0.000 0.509 240 L N 3.796 125.002 121.223 -0.027 0.000 2.261 240 L HA 0.282 4.278 4.340 -0.573 0.000 0.289 240 L C -0.607 176.226 176.870 -0.061 0.000 1.059 240 L CA -0.539 54.257 54.840 -0.074 0.000 0.816 240 L CB -0.209 41.638 42.059 -0.353 0.000 1.191 240 L HN 0.521 nan 8.230 nan 0.000 0.431 241 H N 5.650 124.664 119.070 -0.093 0.000 2.864 241 H HA 0.378 4.582 4.556 -0.587 0.000 0.281 241 H C -0.582 174.679 175.328 -0.112 0.000 1.093 241 H CA 0.078 56.082 56.048 -0.073 0.000 1.453 241 H CB 0.291 30.023 29.762 -0.051 0.000 1.462 241 H HN 0.525 nan 8.280 nan 0.000 0.480 242 L N 3.587 124.781 121.223 -0.050 0.000 2.282 242 L HA 0.320 4.316 4.340 -0.573 0.000 0.288 242 L C 0.168 177.019 176.870 -0.031 0.000 1.033 242 L CA -0.456 54.322 54.840 -0.104 0.000 0.807 242 L CB 1.273 43.246 42.059 -0.144 0.000 1.209 242 L HN 0.546 nan 8.230 nan 0.000 0.423 243 T N 4.740 119.248 114.554 -0.078 0.000 2.771 243 T HA 0.588 4.594 4.350 -0.573 0.000 0.281 243 T C -0.113 174.545 174.700 -0.070 0.000 0.982 243 T CA -0.219 61.850 62.100 -0.052 0.000 0.978 243 T CB 0.983 69.814 68.868 -0.060 0.000 0.930 243 T HN 0.275 nan 8.240 nan 0.000 0.447 244 I N 3.129 123.697 120.570 -0.002 0.000 2.418 244 I HA 0.275 4.101 4.170 -0.573 0.000 0.287 244 I C 1.383 177.512 176.117 0.020 0.000 1.008 244 I CA -0.655 60.639 61.300 -0.010 0.000 1.104 244 I CB 2.177 40.186 38.000 0.015 0.000 1.264 244 I HN 0.750 nan 8.210 nan 0.000 0.438 245 T N 1.336 115.893 114.554 0.005 0.000 3.000 245 T HA 0.301 4.307 4.350 -0.573 0.000 0.248 245 T C 0.861 175.579 174.700 0.030 0.000 1.034 245 T CA -0.074 62.032 62.100 0.009 0.000 1.060 245 T CB 0.318 69.179 68.868 -0.010 0.000 0.983 245 T HN 0.523 nan 8.240 nan 0.000 0.482 246 A N 2.790 125.639 122.820 0.048 0.000 2.425 246 A HA 0.547 4.523 4.320 -0.573 0.000 0.249 246 A C 0.788 178.423 177.584 0.084 0.000 1.084 246 A CA -0.224 51.850 52.037 0.062 0.000 0.781 246 A CB -0.060 18.985 19.000 0.074 0.000 1.019 246 A HN 0.612 nan 8.150 nan 0.000 0.490 247 T N -0.870 113.721 114.554 0.061 0.000 2.928 247 T HA 0.568 4.574 4.350 -0.573 0.000 0.284 247 T C 0.971 175.701 174.700 0.050 0.000 1.008 247 T CA 0.225 62.363 62.100 0.062 0.000 1.057 247 T CB 1.338 70.231 68.868 0.042 0.000 1.018 247 T HN 2.386 nan 8.240 nan 0.000 0.493 248 G N 1.320 110.151 108.800 0.053 0.000 2.153 248 G HA2 -0.189 3.427 3.960 -0.573 0.000 0.252 248 G HA3 -0.189 3.427 3.960 -0.573 0.000 0.252 248 G C 0.005 174.894 174.900 -0.019 0.000 0.994 248 G CA -0.019 45.093 45.100 0.020 0.000 0.698 248 G HN 0.851 nan 8.290 nan 0.000 0.521 249 Q N -0.346 119.435 119.800 -0.032 0.000 2.205 249 Q HA 0.656 4.652 4.340 -0.573 0.000 0.249 249 Q C 0.161 175.962 176.000 -0.331 0.000 0.948 249 Q CA -0.408 55.263 55.803 -0.221 0.000 0.895 249 Q CB 1.647 30.170 28.738 -0.358 0.000 1.249 249 Q HN 0.489 nan 8.270 nan 0.000 0.458 250 K N 0.984 121.116 120.400 -0.447 0.000 2.316 250 K HA 0.516 4.492 4.320 -0.573 0.000 0.251 250 K C -1.498 174.933 176.600 -0.283 0.000 0.934 250 K CA -0.456 55.653 56.287 -0.298 0.000 0.802 250 K CB 1.058 33.378 32.500 -0.300 0.000 1.171 250 K HN 0.474 nan 8.250 nan 0.000 0.426 251 Y N 1.244 121.689 120.300 0.242 0.000 2.462 251 Y HA 0.386 4.625 4.550 -0.519 0.000 0.346 251 Y C -0.214 175.909 175.900 0.370 0.000 0.976 251 Y CA -0.982 57.297 58.100 0.299 0.000 1.044 251 Y CB 1.920 40.479 38.460 0.165 0.000 1.230 251 Y HN 0.460 nan 8.280 nan 0.000 0.455 252 R N 3.524 124.292 120.500 0.446 0.000 2.255 252 R HA 0.662 4.658 4.340 -0.573 0.000 0.326 252 R C -1.668 174.733 176.300 0.170 0.000 0.986 252 R CA -0.267 56.007 56.100 0.291 0.000 0.847 252 R CB 0.369 30.683 30.300 0.023 0.000 1.111 252 R HN 0.781 nan 8.270 nan 0.000 0.452 253 I N 6.480 127.143 120.570 0.155 0.000 2.382 253 I HA 0.315 4.141 4.170 -0.573 0.000 0.286 253 I C -0.763 175.343 176.117 -0.018 0.000 1.002 253 I CA -0.766 60.476 61.300 -0.097 0.000 1.135 253 I CB 1.762 39.654 38.000 -0.181 0.000 1.288 253 I HN 0.515 nan 8.210 nan 0.000 0.448 254 L N 6.688 127.809 121.223 -0.170 0.000 2.365 254 L HA 0.947 4.943 4.340 -0.573 0.000 0.273 254 L C -0.741 176.056 176.870 -0.122 0.000 1.000 254 L CA -0.140 54.682 54.840 -0.030 0.000 0.819 254 L CB 1.663 43.709 42.059 -0.021 0.000 1.284 254 L HN 0.720 nan 8.230 nan 0.000 0.418 255 A N 2.395 125.146 122.820 -0.115 0.000 2.430 255 A HA 0.763 4.739 4.320 -0.573 0.000 0.300 255 A C -0.434 177.089 177.584 -0.102 0.000 1.124 255 A CA -0.152 51.841 52.037 -0.074 0.000 0.766 255 A CB 1.674 20.770 19.000 0.161 0.000 1.328 255 A HN 0.805 nan 8.150 nan 0.000 0.424 256 S N 0.075 115.836 115.700 0.101 0.000 2.608 256 S HA 0.159 4.285 4.470 -0.573 0.000 0.261 256 S C 1.055 175.830 174.600 0.292 0.000 1.314 256 S CA 0.362 58.657 58.200 0.157 0.000 0.992 256 S CB 0.509 63.800 63.200 0.153 0.000 0.935 256 S HN 0.921 nan 8.310 nan 0.000 0.564 257 K N 0.418 120.959 120.400 0.235 0.000 2.218 257 K HA -0.136 3.841 4.320 -0.573 0.000 0.205 257 K C 1.481 178.188 176.600 0.178 0.000 1.046 257 K CA 1.936 58.350 56.287 0.212 0.000 0.933 257 K CB -0.981 31.590 32.500 0.117 0.000 0.728 257 K HN 0.848 nan 8.250 nan 0.000 0.454 258 I N -1.694 118.993 120.570 0.195 0.000 3.941 258 I HA 0.253 4.079 4.170 -0.573 0.000 0.335 258 I C -0.540 175.748 176.117 0.285 0.000 1.402 258 I CA -0.872 60.543 61.300 0.191 0.000 1.112 258 I CB 0.937 39.024 38.000 0.146 0.000 1.043 258 I HN -0.210 nan 8.210 nan 0.000 0.395 259 V N 2.022 122.151 119.914 0.357 0.000 2.483 259 V HA 0.427 4.203 4.120 -0.573 0.000 0.297 259 V C -0.959 175.403 176.094 0.447 0.000 1.027 259 V CA -0.422 62.135 62.300 0.429 0.000 0.855 259 V CB 1.761 33.863 31.823 0.465 0.000 0.995 259 V HN 0.144 nan 8.190 nan 0.000 0.424 260 D N 4.298 124.889 120.400 0.318 0.000 2.217 260 D HA 0.734 5.030 4.640 -0.573 0.000 0.248 260 D C -0.552 175.908 176.300 0.268 0.000 1.008 260 D CA 0.082 54.203 54.000 0.201 0.000 0.914 260 D CB 2.118 42.957 40.800 0.065 0.000 1.182 260 D HN 0.417 nan 8.370 nan 0.000 0.451 261 F N -1.279 118.740 119.950 0.115 0.000 2.631 261 F HA 0.555 4.756 4.527 -0.544 0.000 0.308 261 F C -1.167 174.624 175.800 -0.014 0.000 1.097 261 F CA -1.033 56.990 58.000 0.037 0.000 0.952 261 F CB 1.382 40.391 39.000 0.015 0.000 1.307 261 F HN -0.050 nan 8.300 nan 0.000 0.450 262 N N 2.110 120.929 118.700 0.197 0.000 2.269 262 N HA 0.621 5.018 4.740 -0.573 0.000 0.304 262 N C -1.387 174.090 175.510 -0.056 0.000 1.072 262 N CA -0.462 52.560 53.050 -0.047 0.000 0.802 262 N CB 2.838 41.186 38.487 -0.231 0.000 1.348 262 N HN 0.671 nan 8.380 nan 0.000 0.484 263 I N 2.003 122.466 120.570 -0.178 0.000 2.378 263 I HA 0.375 4.201 4.170 -0.573 0.000 0.291 263 I C -0.951 174.993 176.117 -0.287 0.000 0.992 263 I CA -0.694 60.535 61.300 -0.118 0.000 1.154 263 I CB 0.731 38.737 38.000 0.011 0.000 1.315 263 I HN 0.312 nan 8.210 nan 0.000 0.448 264 Y N 2.842 123.204 120.300 0.103 0.000 2.485 264 Y HA 0.427 4.628 4.550 -0.581 0.000 0.345 264 Y C 0.565 176.570 175.900 0.176 0.000 0.998 264 Y CA -0.983 57.178 58.100 0.101 0.000 1.059 264 Y CB 2.018 40.498 38.460 0.032 0.000 1.234 264 Y HN 0.573 nan 8.280 nan 0.000 0.461 265 S N 0.240 116.123 115.700 0.305 0.000 2.580 265 S HA 0.256 4.382 4.470 -0.573 0.000 0.274 265 S C -0.118 174.468 174.600 -0.022 0.000 1.329 265 S CA -0.523 57.714 58.200 0.062 0.000 1.036 265 S CB 0.911 64.128 63.200 0.028 0.000 0.919 265 S HN 0.764 nan 8.310 nan 0.000 0.515 266 N N 0.891 119.471 118.700 -0.199 0.000 2.588 266 N HA 0.249 4.645 4.740 -0.573 0.000 0.298 266 N C -0.194 175.192 175.510 -0.206 0.000 1.718 266 N CA -0.426 52.536 53.050 -0.148 0.000 0.888 266 N CB -0.344 38.049 38.487 -0.156 0.000 1.389 266 N HN 0.737 nan 8.380 nan 0.000 0.491 267 N N -0.811 117.750 118.700 -0.231 0.000 2.416 267 N HA 0.111 4.507 4.740 -0.573 0.000 0.177 267 N C -0.544 174.550 175.510 -0.694 0.000 1.036 267 N CA 0.788 53.561 53.050 -0.462 0.000 0.901 267 N CB 0.245 38.437 38.487 -0.491 0.000 0.976 267 N HN 0.198 nan 8.380 nan 0.000 0.444 268 F N 0.391 120.300 119.950 -0.067 0.000 2.679 268 F HA 0.307 4.494 4.527 -0.567 0.000 0.354 268 F C 0.254 176.030 175.800 -0.039 0.000 1.423 268 F CA -0.863 57.109 58.000 -0.046 0.000 1.141 268 F CB -0.001 38.978 39.000 -0.036 0.000 1.168 268 F HN -0.154 nan 8.300 nan 0.000 0.530 269 N N 2.575 121.295 118.700 0.033 0.000 2.710 269 N HA -0.259 4.137 4.740 -0.573 0.000 0.249 269 N C -0.896 174.630 175.510 0.026 0.000 1.059 269 N CA 1.094 54.157 53.050 0.022 0.000 0.720 269 N CB -0.846 37.658 38.487 0.029 0.000 0.983 269 N HN 0.638 nan 8.380 nan 0.000 0.544 270 N N -0.757 117.957 118.700 0.023 0.000 2.902 270 N HA 0.575 4.971 4.740 -0.573 0.000 0.268 270 N C -1.190 174.300 175.510 -0.034 0.000 1.450 270 N CA -0.737 52.319 53.050 0.009 0.000 0.819 270 N CB 0.697 39.217 38.487 0.055 0.000 1.540 270 N HN 0.070 nan 8.380 nan 0.000 0.545 271 L N 0.469 121.655 121.223 -0.062 0.000 2.406 271 L HA 0.519 4.515 4.340 -0.573 0.000 0.270 271 L C -1.096 175.807 176.870 0.056 0.000 0.982 271 L CA -1.035 53.741 54.840 -0.106 0.000 0.843 271 L CB 1.979 43.756 42.059 -0.470 0.000 1.225 271 L HN 0.282 nan 8.230 nan 0.000 0.412 272 V N 3.150 123.180 119.914 0.193 0.000 2.357 272 V HA 0.264 4.040 4.120 -0.573 0.000 0.284 272 V C 0.238 176.525 176.094 0.321 0.000 1.018 272 V CA -0.819 61.613 62.300 0.219 0.000 0.841 272 V CB 1.778 33.686 31.823 0.140 0.000 0.991 272 V HN 0.616 nan 8.190 nan 0.000 0.437 273 K N 4.010 124.588 120.400 0.297 0.000 2.379 273 K HA 0.327 4.303 4.320 -0.573 0.000 0.284 273 K C 0.272 176.879 176.600 0.011 0.000 1.044 273 K CA -0.123 56.208 56.287 0.074 0.000 0.974 273 K CB 0.623 33.148 32.500 0.042 0.000 0.962 273 K HN 0.660 nan 8.250 nan 0.000 0.474 274 L N 2.368 123.560 121.223 -0.052 0.000 2.433 274 L HA 0.292 4.288 4.340 -0.573 0.000 0.200 274 L C 0.772 177.627 176.870 -0.025 0.000 1.059 274 L CA 0.168 55.009 54.840 0.002 0.000 0.835 274 L CB 0.202 42.293 42.059 0.053 0.000 1.076 274 L HN 0.736 nan 8.230 nan 0.000 0.481 275 E N -0.972 119.188 120.200 -0.066 0.000 2.442 275 E HA 0.314 4.320 4.350 -0.573 0.000 0.278 275 E C -1.686 174.854 176.600 -0.100 0.000 1.082 275 E CA -0.584 55.783 56.400 -0.055 0.000 0.861 275 E CB 2.017 31.717 29.700 0.000 0.000 1.462 275 E HN -0.008 nan 8.360 nan 0.000 0.458 276 Q N 0.785 120.511 119.800 -0.124 0.000 2.377 276 Q HA 0.572 4.568 4.340 -0.573 0.000 0.279 276 Q C -2.059 173.744 176.000 -0.327 0.000 1.049 276 Q CA -0.601 55.074 55.803 -0.214 0.000 0.825 276 Q CB 2.295 30.934 28.738 -0.164 0.000 1.401 276 Q HN 0.302 nan 8.270 nan 0.000 0.404 277 S N 3.675 119.008 115.700 -0.612 0.000 2.736 277 S HA 0.556 4.682 4.470 -0.573 0.000 0.285 277 S C -1.459 172.841 174.600 -0.500 0.000 1.163 277 S CA -0.527 57.331 58.200 -0.571 0.000 1.025 277 S CB 0.603 63.337 63.200 -0.776 0.000 1.030 277 S HN 0.569 nan 8.310 nan 0.000 0.486 278 L N 3.894 124.858 121.223 -0.432 0.000 2.296 278 L HA 0.625 4.621 4.340 -0.573 0.000 0.286 278 L C 1.028 177.450 176.870 -0.745 0.000 1.023 278 L CA -0.958 53.619 54.840 -0.439 0.000 0.812 278 L CB 1.573 43.487 42.059 -0.242 0.000 1.223 278 L HN 0.734 nan 8.230 nan 0.000 0.421 279 G N 0.536 108.862 108.800 -0.790 0.000 2.403 279 G HA2 0.195 3.812 3.960 -0.573 0.000 0.259 279 G HA3 0.195 3.812 3.960 -0.573 0.000 0.259 279 G C 0.355 175.112 174.900 -0.237 0.000 1.244 279 G CA -0.334 44.387 45.100 -0.631 0.000 0.849 279 G HN 0.846 nan 8.290 nan 0.000 0.532 280 D N 0.062 120.375 120.400 -0.146 0.000 2.328 280 D HA 0.146 4.442 4.640 -0.573 0.000 0.221 280 D C 1.637 177.921 176.300 -0.027 0.000 1.072 280 D CA 0.399 54.354 54.000 -0.075 0.000 0.850 280 D CB -0.146 40.618 40.800 -0.060 0.000 0.922 280 D HN 0.927 nan 8.370 nan 0.000 0.516 281 G N -0.609 108.189 108.800 -0.003 0.000 2.184 281 G HA2 -0.316 3.300 3.960 -0.573 0.000 0.264 281 G HA3 -0.316 3.300 3.960 -0.573 0.000 0.264 281 G C 0.841 175.752 174.900 0.020 0.000 0.975 281 G CA 0.558 45.667 45.100 0.015 0.000 0.642 281 G HN 0.401 nan 8.290 nan 0.000 0.536 282 V N -0.995 118.934 119.914 0.025 0.000 3.058 282 V HA 0.348 4.124 4.120 -0.573 0.000 0.233 282 V C 0.995 177.116 176.094 0.046 0.000 1.255 282 V CA 1.748 64.064 62.300 0.026 0.000 1.267 282 V CB 0.572 32.404 31.823 0.014 0.000 1.049 282 V HN 0.315 nan 8.190 nan 0.000 0.486 283 K N 0.567 121.007 120.400 0.066 0.000 2.328 283 K HA 0.451 4.427 4.320 -0.573 0.000 0.246 283 K C -1.287 175.407 176.600 0.158 0.000 0.955 283 K CA -0.816 55.526 56.287 0.091 0.000 0.817 283 K CB 1.518 34.065 32.500 0.078 0.000 1.208 283 K HN -0.005 nan 8.250 nan 0.000 0.432 284 D N 2.661 123.152 120.400 0.151 0.000 2.449 284 D HA -0.021 4.275 4.640 -0.573 0.000 0.236 284 D C -0.104 176.340 176.300 0.241 0.000 1.149 284 D CA 0.694 54.799 54.000 0.174 0.000 0.878 284 D CB 0.415 41.286 40.800 0.118 0.000 1.198 284 D HN 0.545 nan 8.370 nan 0.000 0.446 285 H N -0.813 118.348 119.070 0.152 0.000 2.895 285 H HA 0.559 4.773 4.556 -0.569 0.000 0.373 285 H C -1.171 174.292 175.328 0.226 0.000 1.174 285 H CA -0.929 55.174 56.048 0.092 0.000 1.144 285 H CB 1.135 30.884 29.762 -0.021 0.000 1.793 285 H HN 0.511 nan 8.280 nan 0.000 0.551 286 Y N -0.045 120.328 120.300 0.121 0.000 2.638 286 Y HA 0.579 4.784 4.550 -0.576 0.000 0.335 286 Y C -1.605 174.396 175.900 0.170 0.000 1.155 286 Y CA -1.199 56.984 58.100 0.139 0.000 1.046 286 Y CB 1.004 39.518 38.460 0.090 0.000 1.303 286 Y HN 0.613 nan 8.280 nan 0.000 0.460 287 V N -0.764 119.404 119.914 0.423 0.000 2.769 287 V HA 0.675 4.451 4.120 -0.573 0.000 0.312 287 V C -1.325 175.008 176.094 0.397 0.000 1.061 287 V CA -0.721 61.761 62.300 0.305 0.000 0.931 287 V CB 1.940 33.901 31.823 0.230 0.000 1.010 287 V HN 0.778 nan 8.190 nan 0.000 0.433 288 D N 3.538 124.134 120.400 0.327 0.000 2.280 288 D HA 0.693 4.989 4.640 -0.573 0.000 0.236 288 D C -0.738 175.648 176.300 0.143 0.000 1.082 288 D CA 0.267 54.438 54.000 0.286 0.000 0.834 288 D CB 2.119 43.065 40.800 0.243 0.000 1.100 288 D HN 0.837 nan 8.370 nan 0.000 0.486 289 I N 0.698 121.358 120.570 0.150 0.000 2.644 289 I HA 0.175 4.001 4.170 -0.573 0.000 0.291 289 I C -0.939 175.246 176.117 0.113 0.000 1.180 289 I CA -0.376 60.983 61.300 0.099 0.000 1.040 289 I CB 1.607 39.667 38.000 0.100 0.000 1.255 289 I HN 0.065 nan 8.210 nan 0.000 0.422 290 S N 7.542 123.270 115.700 0.047 0.000 2.499 290 S HA 0.585 4.711 4.470 -0.573 0.000 0.275 290 S C -0.550 174.113 174.600 0.105 0.000 1.257 290 S CA -0.371 57.862 58.200 0.055 0.000 1.050 290 S CB 0.447 63.644 63.200 -0.004 0.000 0.937 290 S HN 0.350 nan 8.310 nan 0.000 0.490 291 L N 3.305 124.643 121.223 0.191 0.000 2.381 291 L HA 0.456 4.452 4.340 -0.573 0.000 0.274 291 L C -0.360 176.631 176.870 0.201 0.000 0.988 291 L CA -1.044 53.863 54.840 0.112 0.000 0.824 291 L CB 1.630 43.566 42.059 -0.206 0.000 1.263 291 L HN 0.436 nan 8.230 nan 0.000 0.410 292 D N 1.818 122.350 120.400 0.220 0.000 2.361 292 D HA 0.257 4.553 4.640 -0.573 0.000 0.239 292 D C 0.344 176.792 176.300 0.247 0.000 1.200 292 D CA -0.006 54.115 54.000 0.201 0.000 0.915 292 D CB 1.217 42.117 40.800 0.167 0.000 1.170 292 D HN 0.589 nan 8.370 nan 0.000 0.444 293 A N 0.249 123.165 122.820 0.160 0.000 2.531 293 A HA 0.510 4.486 4.320 -0.573 0.000 0.236 293 A C 0.834 178.473 177.584 0.092 0.000 1.062 293 A CA 0.897 53.011 52.037 0.128 0.000 0.760 293 A CB -0.035 19.005 19.000 0.066 0.000 0.995 293 A HN 0.676 nan 8.150 nan 0.000 0.501 294 G N 0.364 109.195 108.800 0.052 0.000 2.351 294 G HA2 0.377 3.993 3.960 -0.573 0.000 0.279 294 G HA3 0.377 3.993 3.960 -0.573 0.000 0.279 294 G C -1.232 173.527 174.900 -0.236 0.000 1.297 294 G CA -0.665 44.346 45.100 -0.148 0.000 0.886 294 G HN 0.857 nan 8.290 nan 0.000 0.493 295 Q N -0.482 119.035 119.800 -0.471 0.000 2.293 295 Q HA 0.698 4.694 4.340 -0.573 0.000 0.261 295 Q C -1.529 174.065 176.000 -0.677 0.000 0.960 295 Q CA -0.536 55.036 55.803 -0.385 0.000 0.882 295 Q CB 1.688 30.270 28.738 -0.258 0.000 1.275 295 Q HN 0.496 nan 8.270 nan 0.000 0.445 296 Y N 0.138 120.375 120.300 -0.104 0.000 2.605 296 Y HA 0.615 4.809 4.550 -0.594 0.000 0.343 296 Y C -0.640 175.165 175.900 -0.159 0.000 1.036 296 Y CA -1.009 57.033 58.100 -0.096 0.000 1.065 296 Y CB 1.771 40.175 38.460 -0.094 0.000 1.288 296 Y HN 0.235 nan 8.280 nan 0.000 0.481 297 V N 2.948 122.890 119.914 0.047 0.000 2.531 297 V HA 0.373 4.149 4.120 -0.573 0.000 0.301 297 V C -1.266 174.880 176.094 0.087 0.000 1.034 297 V CA -0.690 61.557 62.300 -0.089 0.000 0.865 297 V CB 1.847 33.517 31.823 -0.255 0.000 0.995 297 V HN 0.521 nan 8.190 nan 0.000 0.424 298 L N 6.831 128.048 121.223 -0.010 0.000 2.276 298 L HA 0.632 4.628 4.340 -0.573 0.000 0.286 298 L C -0.433 176.439 176.870 0.003 0.000 1.024 298 L CA 0.100 54.935 54.840 -0.008 0.000 0.826 298 L CB 1.464 43.446 42.059 -0.129 0.000 1.211 298 L HN 0.454 nan 8.230 nan 0.000 0.422 299 V N 6.986 126.969 119.914 0.114 0.000 2.407 299 V HA 0.480 4.256 4.120 -0.573 0.000 0.278 299 V C 0.417 176.549 176.094 0.063 0.000 1.037 299 V CA -0.407 61.945 62.300 0.087 0.000 0.900 299 V CB 1.166 33.107 31.823 0.197 0.000 0.983 299 V HN 0.878 nan 8.190 nan 0.000 0.459 300 M N 4.655 124.202 119.600 -0.089 0.000 2.535 300 M HA 0.906 5.042 4.480 -0.573 0.000 0.314 300 M C -1.145 175.038 176.300 -0.195 0.000 1.153 300 M CA -0.912 54.313 55.300 -0.125 0.000 0.924 300 M CB 2.415 34.838 32.600 -0.294 0.000 1.710 300 M HN 0.588 nan 8.290 nan 0.000 0.451 301 K N 1.546 121.992 120.400 0.076 0.000 2.543 301 K HA 0.781 4.757 4.320 -0.573 0.000 0.255 301 K C -1.501 175.346 176.600 0.412 0.000 0.934 301 K CA -0.565 55.872 56.287 0.250 0.000 0.810 301 K CB 1.874 34.465 32.500 0.153 0.000 1.315 301 K HN 0.870 nan 8.250 nan 0.000 0.433 302 A N 2.507 125.661 122.820 0.557 0.000 2.524 302 A HA 0.105 4.081 4.320 -0.573 0.000 0.250 302 A C 0.289 178.135 177.584 0.437 0.000 1.078 302 A CA 0.167 52.520 52.037 0.528 0.000 0.761 302 A CB -0.419 18.940 19.000 0.598 0.000 1.012 302 A HN 0.954 nan 8.150 nan 0.000 0.500 303 N N 0.944 119.841 118.700 0.327 0.000 2.336 303 N HA 0.086 4.482 4.740 -0.573 0.000 0.189 303 N C 0.016 175.630 175.510 0.172 0.000 1.113 303 N CA 0.661 53.853 53.050 0.237 0.000 0.858 303 N CB 0.423 38.995 38.487 0.141 0.000 0.970 303 N HN 0.375 nan 8.380 nan 0.000 0.471 304 S N -0.576 115.201 115.700 0.129 0.000 2.546 304 S HA 0.514 4.640 4.470 -0.573 0.000 0.274 304 S C -0.884 173.421 174.600 -0.493 0.000 1.121 304 S CA -0.776 57.338 58.200 -0.143 0.000 0.887 304 S CB 0.840 63.999 63.200 -0.069 0.000 1.094 304 S HN 0.375 nan 8.310 nan 0.000 0.474 305 S N 2.988 118.012 115.700 -1.127 0.000 2.572 305 S HA 0.591 4.717 4.470 -0.573 0.000 0.279 305 S C -0.585 173.572 174.600 -0.739 0.000 1.341 305 S CA -0.138 56.948 58.200 -1.856 0.000 1.043 305 S CB 0.014 62.211 63.200 -1.671 0.000 0.887 305 S HN 0.962 nan 8.310 nan 0.000 0.516 306 Y N -1.425 118.538 120.300 -0.562 0.000 2.625 306 Y HA 0.779 4.984 4.550 -0.575 0.000 0.338 306 Y C -0.686 175.197 175.900 -0.028 0.000 1.123 306 Y CA -1.374 56.606 58.100 -0.201 0.000 1.046 306 Y CB 0.591 38.979 38.460 -0.121 0.000 1.299 306 Y HN 0.584 nan 8.280 nan 0.000 0.464 307 S N 1.008 116.846 115.700 0.230 0.000 2.578 307 S HA 0.717 4.843 4.470 -0.573 0.000 0.283 307 S C 0.338 175.107 174.600 0.283 0.000 1.195 307 S CA -0.005 58.311 58.200 0.194 0.000 1.050 307 S CB 0.908 64.169 63.200 0.102 0.000 1.012 307 S HN 1.648 nan 8.310 nan 0.000 0.511 308 G N 2.997 111.930 108.800 0.222 0.000 2.750 308 G HA2 -0.191 3.425 3.960 -0.573 0.000 0.228 308 G HA3 -0.191 3.425 3.960 -0.573 0.000 0.228 308 G C -1.014 174.073 174.900 0.313 0.000 1.367 308 G CA -0.727 44.497 45.100 0.207 0.000 0.871 308 G HN 0.645 nan 8.290 nan 0.000 0.560 309 N N -0.721 118.121 118.700 0.238 0.000 2.466 309 N HA 0.737 5.133 4.740 -0.573 0.000 0.294 309 N C -0.941 174.725 175.510 0.259 0.000 1.129 309 N CA -0.221 52.986 53.050 0.261 0.000 0.931 309 N CB 1.617 40.163 38.487 0.099 0.000 1.193 309 N HN 0.678 nan 8.380 nan 0.000 0.500 310 Y N 0.497 120.829 120.300 0.054 0.000 2.552 310 Y HA 0.386 4.594 4.550 -0.571 0.000 0.337 310 Y C -2.657 173.182 175.900 -0.103 0.000 1.094 310 Y CA -1.726 56.298 58.100 -0.127 0.000 1.028 310 Y CB 2.157 40.372 38.460 -0.408 0.000 1.321 310 Y HN 0.434 nan 8.280 nan 0.000 0.456 311 P HA 0.152 nan 4.420 nan 0.000 0.274 311 P C -1.396 175.786 177.300 -0.197 0.000 1.246 311 P CA 0.174 63.098 63.100 -0.292 0.000 0.795 311 P CB 1.118 32.577 31.700 -0.402 0.000 1.006 312 Y N -0.094 120.254 120.300 0.079 0.000 2.335 312 Y HA 0.383 4.590 4.550 -0.571 0.000 0.323 312 Y C 1.261 177.127 175.900 -0.057 0.000 1.224 312 Y CA 0.487 58.656 58.100 0.116 0.000 1.241 312 Y CB 1.105 39.716 38.460 0.252 0.000 1.235 312 Y HN 0.348 nan 8.280 nan 0.000 0.492 313 S N 2.926 118.769 115.700 0.238 0.000 2.548 313 S HA 0.817 4.943 4.470 -0.573 0.000 0.286 313 S C -1.522 173.223 174.600 0.241 0.000 1.098 313 S CA -0.806 57.478 58.200 0.141 0.000 0.930 313 S CB 1.711 64.917 63.200 0.010 0.000 1.070 313 S HN 0.402 nan 8.310 nan 0.000 0.480 314 I N 2.522 123.262 120.570 0.283 0.000 2.534 314 I HA 0.391 4.217 4.170 -0.573 0.000 0.288 314 I C -1.238 174.775 176.117 -0.173 0.000 1.077 314 I CA -0.665 60.601 61.300 -0.056 0.000 1.051 314 I CB 1.751 39.569 38.000 -0.305 0.000 1.234 314 I HN 0.758 nan 8.210 nan 0.000 0.425 315 L N 7.102 128.170 121.223 -0.258 0.000 2.257 315 L HA 0.536 4.532 4.340 -0.573 0.000 0.290 315 L C -1.228 175.470 176.870 -0.287 0.000 1.044 315 L CA 0.299 55.044 54.840 -0.158 0.000 0.810 315 L CB 0.318 42.327 42.059 -0.084 0.000 1.193 315 L HN 0.220 nan 8.230 nan 0.000 0.425 316 F N 3.635 123.630 119.950 0.075 0.000 2.421 316 F HA 0.595 4.992 4.527 -0.217 0.000 0.337 316 F C 0.244 176.092 175.800 0.081 0.000 1.105 316 F CA -0.346 57.702 58.000 0.080 0.000 1.049 316 F CB 1.404 40.467 39.000 0.106 0.000 1.139 316 F HN 0.433 nan 8.300 nan 0.000 0.479 317 Q N 2.373 122.312 119.800 0.231 0.000 2.347 317 Q HA 0.350 4.346 4.340 -0.573 0.000 0.271 317 Q C -1.074 174.987 176.000 0.102 0.000 1.064 317 Q CA -1.194 54.662 55.803 0.088 0.000 0.800 317 Q CB 3.289 31.963 28.738 -0.106 0.000 1.304 317 Q HN 0.496 nan 8.270 nan 0.000 0.438 318 K N 2.450 122.878 120.400 0.046 0.000 2.211 318 K HA 0.345 4.322 4.320 -0.573 0.000 0.275 318 K C -0.911 175.633 176.600 -0.093 0.000 1.024 318 K CA -0.333 55.936 56.287 -0.029 0.000 0.887 318 K CB 0.652 33.141 32.500 -0.020 0.000 1.084 318 K HN 0.398 nan 8.250 nan 0.000 0.463 319 F N 0.000 119.863 119.950 -0.146 0.000 2.286 319 F HA 0.000 4.179 4.527 -0.581 0.000 0.279 319 F CA 0.000 57.941 58.000 -0.099 0.000 1.383 319 F CB 0.000 38.940 39.000 -0.099 0.000 1.145 319 F HN 0.000 nan 8.300 nan 0.000 0.574